CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30041 (8831)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey VTDWDDILICLAEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.2272

PSA 40.46

MR 92.7676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.98863

PM7_Total_Energy_ev -3478.97388

PM7_Electronic_Energy_ev -32039.16632

PM7_Dipole_Debye 3.06121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev 1.163

PM7_COSMO_Area_square_ang 306.05

PM7_COSMO_Volue_cubic_ang 409.6

PM7_Electron_Affinity_ev -1.163

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 9.884

PM7_Global_Hardness_ev 4.942

PM7_Global_Softness_ev 0.20234722784297854

PM7_Chemical_Potential_ev -3.779

PM7_Electronigativity_ev 3.779

PM7_Back_Donation_Energy_ev -1.2355

PM7_Electrophilicity_ev 1.444844293808175

OPENEYE_Name (1~{R},3~{S},5~{S},8~{R},13~{S})-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0^{3,8}]pentadec-11-ene-5,13-diol

SMILES C12=C(C(CC(C1(C)C)CC3C(=C)C(CCC3(CC2)C)O)O)C

Canonical_SMILES O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C(CC2)C1(C)C)C)O)C

InChI 1/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3

InChI_3D 1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1

AuxInfo 1/0/N:17,4,18,19,20,5,7,6,8,10,9,2,3,14,1,12,13,11,15,16,22,21/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;;s2s9;s3s10;s3s7;s9s10;s1s14;s6s8s12;s2;s15;s15;s16;s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.1366,1.9861,0;-2.1482,1.6119,0;;-.6716,.8195,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-5.624,.6197,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-6.9618,-.5085,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-2.0982,2.1094,0;-1.6547,1.6923,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-6.0071,.941,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.8427,2.8349,0;-5.1596,2.6518,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-.6883,.1894,0;-1.4589,-.4479,0;-.755,-.5146,0;-7.4321,-.3386,0;1.5151,-1.7836,0;

Duplicates ChEBI30041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	VTDWDDILICLAEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.2272
PSA	40.46
MR	92.7676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.98863
PM7_Total_Energy_ev	-3478.97388
PM7_Electronic_Energy_ev	-32039.16632
PM7_Dipole_Debye	3.06121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	1.163
PM7_COSMO_Area_square_ang	306.05
PM7_COSMO_Volue_cubic_ang	409.6
PM7_Electron_Affinity_ev	-1.163
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	9.884
PM7_Global_Hardness_ev	4.942
PM7_Global_Softness_ev	0.20234722784297854
PM7_Chemical_Potential_ev	-3.779
PM7_Electronigativity_ev	3.779
PM7_Back_Donation_Energy_ev	-1.2355
PM7_Electrophilicity_ev	1.444844293808175
OPENEYE_Name	(1~{R},3~{S},5~{S},8~{R},13~{S})-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0^{3,8}]pentadec-11-ene-5,13-diol
SMILES	C12=C(C(CC(C1(C)C)CC3C(=C)C(CCC3(CC2)C)O)O)C
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C(CC2)C1(C)C)C)O)C
InChI	1/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3
InChI_3D	1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1
AuxInfo	1/0/N:17,4,18,19,20,5,7,6,8,10,9,2,3,14,1,12,13,11,15,16,22,21/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s7;;;s2s9;s3s10;s3s7;s9s10;s1s14;s6s8s12;s2;s15;s15;s16;s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.1366,1.9861,0;-2.1482,1.6119,0;;-.6716,.8195,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-5.624,.6197,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-6.9618,-.5085,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-2.0982,2.1094,0;-1.6547,1.6923,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-6.0071,.941,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.8427,2.8349,0;-5.1596,2.6518,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-.6883,.1894,0;-1.4589,-.4479,0;-.755,-.5146,0;-7.4321,-.3386,0;1.5151,-1.7836,0;
Duplicates	ChEBI30041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30041.sdf